3-(2-bromo-4-chlorophenoxy)propanoic acid

• ChemBase ID: 262734
• Molecular Formular: C9H8BrClO3
• Molecular Mass: 279.51502
• Monoisotopic Mass: 277.9345338
• SMILES: c1(cc(ccc1OCCC(=O)O)Cl)Br
• Canonical SMILES: OC(=O)CCOc1ccc(cc1Br)Cl
• InChI: InChI=1S/C9H8BrClO3/c10-7-5-6(11)1-2-8(7)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: UDSPEOKXKCJLJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-chlorophenoxy)propanoic acid
• IUPAC Traditional name: 3-(2-bromo-4-chlorophenoxy)propanoic acid
• Synonyms: 3-(2-bromo-4-chlorophenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09044366
• PubChem SID: 164318644
• PubChem CID: 16772060

CALCULATED PROPERTIES

• Acid pKa: 2.979515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42215857
• LogD (pH = 7.4): -0.5736056
• Log P: 2.903368
• Molar Refractivity: 55.7328 cm^3
• Polarizability: 21.974022 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.145

Product Information

• Purity: 95%